- ✓ChemRyt Local structure resolution, descriptors, and ChemrytIQ card
- ✓PubChem Compounds, properties, 3D structures
- ✓ChEMBL Bioactivity, ADME, drug-likeness
- ✓Europe PMC Peer-reviewed literature
- ✓BindingDB Binding affinities, Ki/Kd/ICℹ₀
- ✓RCSB PDB Protein crystal structures
- ✓DrugBank Drug approvals, targets, interactions
- ✓TOXNET GHS hazards, LD50, HSDB, exposure limits
- ✓Tox21 qHTS panel — nuclear receptor & stress response pathways
- ✓ChemRxiv Chemistry preprints — latest research before peer review
- ✓Semantic Scholar AI-powered literature — TLDR summaries, citations, open access
- ✓Materials Project Crystal structures, band gaps, formation energies, stability
- ✓UniChem Cross-database IDs — ChEBI, HMDB, KEGG, ZINC, PharmGKB & 35+ more
- ✓ChEBI Biological roles, chemical ontology & curated definitions
- ✓OpenFDA FDA approval status, labeling, FAERS adverse events
- ✓GtoPdb Curated pharmacology, approval year, WHO Essential, INN
- ✓HMDB Human metabolome IDs linked to Guide to Pharmacology ligands
- ✓KEGG Pathway, enzyme and drug IDs linked to Guide to Pharmacology
- ✓RxNorm Normalized RXCUI, ATC, DrugBank and source vocabulary links to pharmacology
- ✓SwissADME ADME, drug-likeness, CYP inhibition, BOILED-Egg inputs
- ✓pkCSM Graph-signature ADMET predictions across absorption, metabolism & toxicity
- ✓PharmGKB Pharmacogenomic guidelines, clinical annotations & drug label evidence
Structure query
Tip: SMILES is extracted automatically and sent to all selected databases.
Compute Molecule Properties Instantly
Enter any molecule identifier to retrieve properties, bioactivity data, literature, crystal structures, and more - all in one search.
- Source agreement for names, SMILES, formula, weight, InChIKey, salts, and stereochemistry
- Bioactivity summaries from connected assay sources when available
- Related ligand-containing PDB structures and conflict review notes
Cross-Source Conflict Resolver
Identity Agreement
ChemrytIQ compares source identity fields and highlights possible salt, stereochemistry, or parent-compound differences. This is decision support, not a regulatory identity confirmation.
Bioactivity Intelligence
Known Target Summary
Predict Pharmacophore will extract donor, acceptor, aromatic, hydrophobic, ionizable, halogen, and metal-binding features from the current structure, then compare them with target-family templates and available PCP server/GNN target-fit signals.
The result will show matched and missing pharmacophore vectors, target-class scores, caution gates, 2D/3D maps, and design suggestions for improving the scaffold.
- Drug-likeness, safety, solubility, potency, novelty, and synthesis scoring
- Go, Watch, No-Go, and Needs Data triage labels
- Pareto tradeoffs, sensitivity checks, and what-if weighting
Predict ToxPred will run descriptor-based toxicity triage, structural-alert XAI, ADMET gates, and the trained GNN model stack for the current structure.
The result will show receptor and stress-response signals, clinical toxicity, in-vivo LOAEL watch endpoints, BBB permeability, HIV assay signal, and experimental PubChem qHTS pathway screens.
- Server-side RDKit feature generation and ONNX model inference
- Deterministic PAINS/BRENK-style triage for reactive, redox, chelating, and assay-interference motifs
- Endpoint-wise confidence, applicability domain, and limitations before any prediction is shown
- Production inference requires Python RDKit, ONNX Runtime, NumPy, and the 2058-feature training schema
AI-assisted medicinal chemistry design
Generate and prioritize analog ideas from the current ChemrytIQ molecule using transparent rules, property checks, ONNX analog-priority ranking, and downstream QSAR/toxicity scoring.
Starting molecule
Parent preview
Design goal
Starting molecule summary
Generated analogs
Sort and ranking controls
| Structure | Analog | Transformation | Filters / alerts | Scores | Delta | Overall |
|---|---|---|---|---|---|---|
| Generate analogs to populate rule-based candidates with Phase 3 medicinal chemistry filters. | ||||||
- 3D structure preview from ChemrytIQ molecule state
- Approximate force-field cleanup in a Web Worker
- Single 3D geometry view with energy terms, limitations, and export
Hello! I'm ChemRyt Pro, your expert chemistry research assistant.
Give me any molecule identifier — CAS number, IUPAC name, common name, SMILES, InChI, or InChIKey — and I'll retrieve comprehensive data including database links, literature, properties, spectra, and suppliers.
Try: aspirin, 50-00-0, or CC(=O)Oc1ccccc1C(=O)O